4YHA

Crystal structure of the complex of Helicobacter pylori alpha-Carbonic Anhydrase with methazolamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95
Spacegroup name	P 1 21 1
Unit cell lengths	42.450, 135.650, 166.580
Unit cell angles	90.00, 90.05, 90.00

Refinement procedure

Resolution	29.903 - 2.200
R-factor	0.2119
Rwork	0.208
R-free	0.24480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g7a
RMSD bond length	0.010
RMSD bond angle	1.451
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	166.580	29.903	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge		0.060	0.213
Rmeas	0.091
Rpim	0.047	0.036	0.126
Total number of observations	351477	11536	51944
Number of reflections	93672
<I/σ(I)>	11	18.5	5.3
Completeness [%]	98.2	98	97.7
Redundancy	3.8	3.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	24% (w/v) PEG 1.5K, 200 mM di-basic ammonium citrate, 2 mM Zinc chloride